4-(3,5-dimethylcyclohexyl)sulfinylaniline

C14H21NOS — CID 64730339

IUPAC4-(3,5-dimethylcyclohexyl)sulfinylaniline
SMILESCC1CC(C)CC(S(=O)c2ccc(N)cc2)C1
InChIInChI=1S/C14H21NOS/c1-10-7-11(2)9-14(8-10)17(16)13-5-3-12(15)4-6-13/h3-6,10-11,14H,7-9,15H2,1-2H3
InChIKeyYWJUUKITMAJXQA-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.20
Rot. Bonds2

About 4-(3,5-dimethylcyclohexyl)sulfinylaniline

4-(3,5-dimethylcyclohexyl)sulfinylaniline (PubChem CID 64730339) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 4-(3,5-dimethylcyclohexyl)sulfinylaniline.

Molecular Properties

Compound Name4-(3,5-dimethylcyclohexyl)sulfinylaniline
PubChem CID64730339
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name4-(3,5-dimethylcyclohexyl)sulfinylaniline
SMILESCC1CC(C)CC(S(=O)c2ccc(N)cc2)C1
InChIInChI=1S/C14H21NOS/c1-10-7-11(2)9-14(8-10)17(16)13-5-3-12(15)4-6-13/h3-6,10-11,14H,7-9,15H2,1-2H3
InChIKeyYWJUUKITMAJXQA-UHFFFAOYSA-N
XLogP3.20
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-(3,5-dimethylcyclohexyl)sulfinylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylcyclohexyl)sulfinylaniline?
The IUPAC name of 4-(3,5-dimethylcyclohexyl)sulfinylaniline (CID 64730339) is 4-(3,5-dimethylcyclohexyl)sulfinylaniline.
What is the SMILES notation for 4-(3,5-dimethylcyclohexyl)sulfinylaniline?
The canonical SMILES for 4-(3,5-dimethylcyclohexyl)sulfinylaniline is CC1CC(C)CC(S(=O)c2ccc(N)cc2)C1.
What is the InChIKey of 4-(3,5-dimethylcyclohexyl)sulfinylaniline?
The InChIKey is YWJUUKITMAJXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-10-7-11(2)9-14(8-10)17(16)13-5-3-12(15)4-6-13/h3-6,10-11,14H,7-9,15H2,1-2H3.
What are the key properties of 4-(3,5-dimethylcyclohexyl)sulfinylaniline?
4-(3,5-dimethylcyclohexyl)sulfinylaniline has a molecular weight of 251.39 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylcyclohexyl)sulfinylaniline is sourced from PubChem (CID 64730339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).